4-(3-bromo-5-fluorophenoxy)-2-methylbenzonitrile

C14H9BrFNO — CID 81332260

IUPAC4-(3-bromo-5-fluorophenoxy)-2-methylbenzonitrile
SMILESCc1cc(Oc2cc(F)cc(Br)c2)ccc1C#N
InChIInChI=1S/C14H9BrFNO/c1-9-4-13(3-2-10(9)8-17)18-14-6-11(15)5-12(16)7-14/h2-7H,1H3
InChIKeyDKCQSJOIHKUVQK-UHFFFAOYSA-N
MW306.13 g/mol
LogP4.56
Rot. Bonds2

About 4-(3-bromo-5-fluorophenoxy)-2-methylbenzonitrile

4-(3-bromo-5-fluorophenoxy)-2-methylbenzonitrile (PubChem CID 81332260) has the molecular formula C14H9BrFNO and a molecular weight of 306.13 g/mol. Its IUPAC name is 4-(3-bromo-5-fluorophenoxy)-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(3-bromo-5-fluorophenoxy)-2-methylbenzonitrile
PubChem CID81332260
Molecular FormulaC14H9BrFNO
Molecular Weight306.13 g/mol
Exact Mass304.99
IUPAC Name4-(3-bromo-5-fluorophenoxy)-2-methylbenzonitrile
SMILESCc1cc(Oc2cc(F)cc(Br)c2)ccc1C#N
InChIInChI=1S/C14H9BrFNO/c1-9-4-13(3-2-10(9)8-17)18-14-6-11(15)5-12(16)7-14/h2-7H,1H3
InChIKeyDKCQSJOIHKUVQK-UHFFFAOYSA-N
XLogP4.56
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.13
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromo-5-fluorophenoxy)-5-methylbenzonitrile
CID 107928233
4-(4-amino-3-methylphenoxy)-2-methylbenzonitrile
CID 81279568
4-(4-amino-3-fluorophenoxy)-2-methylbenzonitrile
CID 81278641
2-(3-bromo-5-fluorophenoxy)-5-chlorobenzonitrile
CID 81331684
4-(3-cyano-5-methoxyphenoxy)-2-methylbenzonitrile
CID 103566752
4-(3-bromo-5-fluorophenoxy)-2-methylbenzenecarbothioamide
CID 81331604
4-(4-bromo-3-methylphenoxy)benzene-1,2-dicarbonitrile
CID 173062363
4-(3-amino-4-methylphenoxy)-2-methylbenzonitrile
CID 114252551
5-bromo-2-(3,5-difluorophenoxy)benzonitrile
CID 114891054
4-(2-bromo-4-methylphenoxy)-2-methylbenzonitrile
CID 81273096
2-(3-bromo-5-fluorophenoxy)-4,6-dimethylpyridine-3-carbonitrile
CID 81331685
2-(3-bromo-5-fluorophenoxy)naphthalene
CID 19764778

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-fluorophenoxy)-2-methylbenzonitrile?
The IUPAC name of 4-(3-bromo-5-fluorophenoxy)-2-methylbenzonitrile (CID 81332260) is 4-(3-bromo-5-fluorophenoxy)-2-methylbenzonitrile.
What is the SMILES notation for 4-(3-bromo-5-fluorophenoxy)-2-methylbenzonitrile?
The canonical SMILES for 4-(3-bromo-5-fluorophenoxy)-2-methylbenzonitrile is Cc1cc(Oc2cc(F)cc(Br)c2)ccc1C#N.
What is the InChIKey of 4-(3-bromo-5-fluorophenoxy)-2-methylbenzonitrile?
The InChIKey is DKCQSJOIHKUVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFNO/c1-9-4-13(3-2-10(9)8-17)18-14-6-11(15)5-12(16)7-14/h2-7H,1H3.
What are the key properties of 4-(3-bromo-5-fluorophenoxy)-2-methylbenzonitrile?
4-(3-bromo-5-fluorophenoxy)-2-methylbenzonitrile has a molecular weight of 306.13 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-5-fluorophenoxy)-2-methylbenzonitrile is sourced from PubChem (CID 81332260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).